(13R,14S)-3,14-dihydroxy-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C24H37NO5 — CID 138509998

IUPAC(13R,14S)-3,14-dihydroxy-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCOCCO/N=C(/C)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)CCC4(C)C3CC[C@]12C
InChIInChI=1S/C24H37NO5/c1-15(25-30-12-11-29-4)17-7-10-24(28)19-14-21(27)20-13-16(26)5-8-22(20,2)18(19)6-9-23(17,24)3/h14,16-18,20,26,28H,5-13H2,1-4H3/b25-15-/t16?,17?,18?,20?,22?,23-,24-/m1/s1
InChIKeyOTTISAZYJGMKRV-QBQREXPISA-N
MW419.56 g/mol
LogP3.26
Rot. Bonds5

About (13R,14S)-3,14-dihydroxy-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

(13R,14S)-3,14-dihydroxy-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 138509998) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is (13R,14S)-3,14-dihydroxy-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(13R,14S)-3,14-dihydroxy-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID138509998
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Name(13R,14S)-3,14-dihydroxy-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCOCCO/N=C(/C)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)CCC4(C)C3CC[C@]12C
InChIInChI=1S/C24H37NO5/c1-15(25-30-12-11-29-4)17-7-10-24(28)19-14-21(27)20-13-16(26)5-8-22(20,2)18(19)6-9-23(17,24)3/h14,16-18,20,26,28H,5-13H2,1-4H3/b25-15-/t16?,17?,18?,20?,22?,23-,24-/m1/s1
InChIKeyOTTISAZYJGMKRV-QBQREXPISA-N
XLogP3.26
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,5R,10R,13R,14S,17S)-17-(N-ethoxy-C-methylcarbonimidoyl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 140802190
2-[(Z)-1-[(14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxyacetic acid
CID 138511252
(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 138503371
(3R,5S,9R,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 102157537
(3S,5R,9R,10R,13R,17R)-3,14-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 3082501
(3S,5R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162997103
(3S,5S,9R,10R,13R,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 102510806
(14S)-3,14-dihydroxy-17-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 144963226
2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 123610596
(3S,5R,9R,10R,13R,14S,17R)-3,14-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 14017685
(14S)-3,14-dihydroxy-17-[1-hydroxy-2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 138510038
(3R,5S,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162998800

Frequently Asked Questions

What is the IUPAC name of (13R,14S)-3,14-dihydroxy-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (13R,14S)-3,14-dihydroxy-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 138509998) is (13R,14S)-3,14-dihydroxy-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (13R,14S)-3,14-dihydroxy-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (13R,14S)-3,14-dihydroxy-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is COCCO/N=C(/C)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)CCC4(C)C3CC[C@]12C.
What is the InChIKey of (13R,14S)-3,14-dihydroxy-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is OTTISAZYJGMKRV-QBQREXPISA-N. The full InChI is InChI=1S/C24H37NO5/c1-15(25-30-12-11-29-4)17-7-10-24(28)19-14-21(27)20-13-16(26)5-8-22(20,2)18(19)6-9-23(17,24)3/h14,16-18,20,26,28H,5-13H2,1-4H3/b25-15-/t16?,17?,18?,20?,22?,23-,24-/m1/s1.
What are the key properties of (13R,14S)-3,14-dihydroxy-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
(13R,14S)-3,14-dihydroxy-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 419.56 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,14S)-3,14-dihydroxy-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 138509998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).